REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE NWVNVISDLK KIEDLIQXXX IDATLYTESD VHPScKVTAM KcFLLELQVI DATA SEQUENCE SLESGDASIH DTVENLIILA NNSLSXXXXX TESGcKEcEE LEEKNIKEFL DATA SEQUENCE QSFVHIVQMF INT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.437 175.510 -0.121 0.000 1.280 1 N CA 0.000 52.952 53.050 -0.163 0.000 0.885 1 N CB 0.000 38.297 38.487 -0.316 0.000 1.341 2 W N 0.838 122.133 121.300 -0.008 0.000 2.863 2 W HA 0.343 5.003 4.660 -0.000 0.000 0.258 2 W C 1.553 178.064 176.519 -0.015 0.000 1.298 2 W CA 0.662 57.998 57.345 -0.014 0.000 1.451 2 W CB 0.786 30.266 29.460 0.032 0.000 1.107 2 W HN 0.263 nan 8.180 nan 0.000 0.641 3 V N 0.521 120.572 119.914 0.228 0.000 3.052 3 V HA -0.165 3.955 4.120 0.000 0.000 0.254 3 V C 1.538 177.676 176.094 0.072 0.000 1.100 3 V CA 1.148 63.525 62.300 0.127 0.000 1.112 3 V CB -0.409 31.468 31.823 0.090 0.000 0.738 3 V HN 0.153 nan 8.190 nan 0.000 0.469 4 N N 0.309 119.045 118.700 0.061 0.000 2.354 4 N HA -0.062 4.678 4.740 0.000 0.000 0.179 4 N C 1.648 177.165 175.510 0.012 0.000 1.021 4 N CA 0.914 53.975 53.050 0.018 0.000 0.887 4 N CB -0.081 38.401 38.487 -0.009 0.000 0.974 4 N HN 0.349 nan 8.380 nan 0.000 0.437 5 V N 1.224 121.169 119.914 0.052 0.000 2.871 5 V HA -0.004 4.116 4.120 0.000 0.000 0.256 5 V C 2.074 178.131 176.094 -0.062 0.000 1.082 5 V CA 0.703 63.014 62.300 0.018 0.000 1.105 5 V CB -0.305 31.610 31.823 0.155 0.000 0.713 5 V HN 0.193 nan 8.190 nan 0.000 0.473 6 I N 0.842 121.396 120.570 -0.025 0.000 2.353 6 I HA -0.162 4.008 4.170 0.000 0.000 0.248 6 I C 2.572 178.650 176.117 -0.066 0.000 1.119 6 I CA 1.578 62.843 61.300 -0.059 0.000 1.417 6 I CB -0.258 37.728 38.000 -0.023 0.000 1.078 6 I HN 0.432 nan 8.210 nan 0.000 0.421 7 S N -0.254 115.422 115.700 -0.041 0.000 2.406 7 S HA -0.133 4.337 4.470 0.000 0.000 0.228 7 S C 1.530 176.100 174.600 -0.049 0.000 1.020 7 S CA 0.945 59.123 58.200 -0.037 0.000 0.965 7 S CB -0.305 62.883 63.200 -0.021 0.000 0.798 7 S HN 0.344 nan 8.310 nan 0.000 0.488 8 D N 1.464 121.825 120.400 -0.065 0.000 2.234 8 D HA 0.177 4.817 4.640 0.000 0.000 0.205 8 D C 1.743 177.984 176.300 -0.099 0.000 0.962 8 D CA 0.375 54.332 54.000 -0.072 0.000 0.855 8 D CB -0.237 40.518 40.800 -0.074 0.000 0.951 8 D HN 0.344 nan 8.370 nan 0.000 0.500 9 L N 0.446 121.586 121.223 -0.139 0.000 2.275 9 L HA -0.078 4.262 4.340 0.000 0.000 0.215 9 L C 2.345 179.156 176.870 -0.098 0.000 1.119 9 L CA 0.841 55.577 54.840 -0.174 0.000 0.790 9 L CB -0.065 41.849 42.059 -0.241 0.000 0.919 9 L HN -0.038 nan 8.230 nan 0.000 0.443 10 K N 0.502 120.858 120.400 -0.073 0.000 2.137 10 K HA -0.106 4.215 4.320 0.000 0.000 0.202 10 K C 1.970 178.552 176.600 -0.031 0.000 1.052 10 K CA 0.736 56.995 56.287 -0.046 0.000 0.961 10 K CB 0.214 32.691 32.500 -0.039 0.000 0.741 10 K HN 0.202 nan 8.250 nan 0.000 0.452 11 K N 0.407 120.787 120.400 -0.032 0.000 2.097 11 K HA -0.108 4.212 4.320 0.000 0.000 0.206 11 K C 2.083 178.675 176.600 -0.012 0.000 1.049 11 K CA 1.297 57.571 56.287 -0.021 0.000 0.933 11 K CB -0.038 32.449 32.500 -0.021 0.000 0.717 11 K HN 0.213 nan 8.250 nan 0.000 0.442 12 I N 1.011 121.572 120.570 -0.015 0.000 2.429 12 I HA -0.156 4.014 4.170 0.000 0.000 0.247 12 I C 2.345 178.470 176.117 0.014 0.000 1.099 12 I CA 0.526 61.828 61.300 0.003 0.000 1.422 12 I CB -0.108 37.896 38.000 0.006 0.000 1.112 12 I HN 0.169 nan 8.210 nan 0.000 0.430 13 E N 1.303 121.507 120.200 0.007 0.000 2.516 13 E HA -0.234 4.116 4.350 0.000 0.000 0.206 13 E C 0.418 177.026 176.600 0.012 0.000 1.107 13 E CA 1.289 57.699 56.400 0.017 0.000 0.903 13 E CB -0.029 29.671 29.700 -0.000 0.000 0.838 13 E HN 0.577 nan 8.360 nan 0.000 0.574 14 D N -0.243 120.161 120.400 0.007 0.000 3.203 14 D HA 0.072 4.712 4.640 0.000 0.000 0.249 14 D C 2.075 178.378 176.300 0.006 0.000 1.522 14 D CA 0.912 54.915 54.000 0.004 0.000 1.248 14 D CB -0.784 40.015 40.800 -0.002 0.000 1.126 14 D HN 0.123 nan 8.370 nan 0.000 0.326 15 L N 1.362 122.587 121.223 0.004 0.000 2.588 15 L HA -0.042 4.298 4.340 0.000 0.000 0.229 15 L C 2.528 179.402 176.870 0.006 0.000 1.158 15 L CA 2.444 57.285 54.840 0.002 0.000 0.803 15 L CB -2.311 39.749 42.059 0.002 0.000 0.926 15 L HN 0.322 nan 8.230 nan 0.000 0.450 16 I N -2.033 118.545 120.570 0.012 0.000 3.059 16 I HA 0.445 4.615 4.170 0.000 0.000 0.270 16 I C 1.740 177.863 176.117 0.011 0.000 1.238 16 I CA 1.826 63.136 61.300 0.016 0.000 1.478 16 I CB -1.446 36.569 38.000 0.026 0.000 1.097 16 I HN 0.990 nan 8.210 nan 0.000 0.455 22 D N -1.618 118.778 120.400 -0.008 0.000 3.035 22 D HA 0.942 5.582 4.640 0.000 0.000 0.341 22 D C -0.143 176.140 176.300 -0.030 0.000 1.425 22 D CA 0.660 54.648 54.000 -0.021 0.000 0.767 22 D CB -0.160 40.624 40.800 -0.026 0.000 1.360 22 D HN 2.628 nan 8.370 nan 0.000 0.469 23 A N -1.229 121.560 122.820 -0.051 0.000 3.540 23 A HA 0.983 5.303 4.320 0.000 0.000 0.180 23 A C 0.452 177.984 177.584 -0.088 0.000 1.231 23 A CA 0.787 52.785 52.037 -0.064 0.000 0.873 23 A CB 0.690 19.644 19.000 -0.077 0.000 1.548 23 A HN 1.691 nan 8.150 nan 0.000 0.570 24 T N -0.040 114.445 114.554 -0.116 0.000 2.794 24 T HA 0.679 5.029 4.350 0.000 0.000 0.280 24 T C -0.471 174.084 174.700 -0.242 0.000 0.987 24 T CA -0.319 61.701 62.100 -0.134 0.000 0.993 24 T CB 0.547 69.352 68.868 -0.105 0.000 0.939 24 T HN 0.446 nan 8.240 nan 0.000 0.449 25 L N 1.858 122.942 121.223 -0.232 0.000 2.322 25 L HA 0.500 4.840 4.340 0.000 0.000 0.269 25 L C -0.628 176.152 176.870 -0.150 0.000 1.012 25 L CA -1.570 53.067 54.840 -0.337 0.000 0.815 25 L CB 1.133 42.829 42.059 -0.606 0.000 1.295 25 L HN 0.575 nan 8.230 nan 0.000 0.438 26 Y N 0.804 121.054 120.300 -0.083 0.000 2.531 26 Y HA 0.268 4.818 4.550 0.000 0.000 0.347 26 Y C 0.377 176.214 175.900 -0.104 0.000 1.024 26 Y CA -0.444 57.611 58.100 -0.075 0.000 1.306 26 Y CB 0.204 38.602 38.460 -0.103 0.000 1.149 26 Y HN 0.422 nan 8.280 nan 0.000 0.527 27 T N 3.032 117.650 114.554 0.107 0.000 2.893 27 T HA 0.539 4.889 4.350 0.000 0.000 0.291 27 T C -0.948 173.732 174.700 -0.034 0.000 1.028 27 T CA -1.050 61.037 62.100 -0.023 0.000 0.995 27 T CB 2.372 71.395 68.868 0.258 0.000 1.051 27 T HN 0.464 nan 8.240 nan 0.000 0.470 28 E N 0.031 120.208 120.200 -0.039 0.000 2.292 28 E HA 0.678 5.028 4.350 0.000 0.000 0.272 28 E C -0.520 176.187 176.600 0.178 0.000 0.881 28 E CA -0.697 55.733 56.400 0.049 0.000 0.754 28 E CB 1.611 31.297 29.700 -0.024 0.000 1.201 28 E HN 0.403 nan 8.360 nan 0.000 0.425 29 S N 1.935 117.698 115.700 0.106 0.000 2.684 29 S HA 0.141 4.611 4.470 0.000 0.000 0.268 29 S C 0.768 175.389 174.600 0.034 0.000 1.075 29 S CA 0.273 58.525 58.200 0.088 0.000 1.184 29 S CB 0.650 63.904 63.200 0.089 0.000 1.129 29 S HN 0.690 nan 8.310 nan 0.000 0.630 30 D N 1.673 122.088 120.400 0.025 0.000 2.346 30 D HA 0.329 4.969 4.640 0.000 0.000 0.248 30 D C 0.559 176.856 176.300 -0.004 0.000 1.173 30 D CA 0.130 54.131 54.000 0.002 0.000 0.878 30 D CB -0.709 40.090 40.800 -0.002 0.000 0.919 30 D HN 0.289 nan 8.370 nan 0.000 0.513 31 V N 0.284 120.202 119.914 0.006 0.000 2.450 31 V HA 0.408 4.528 4.120 0.000 0.000 0.264 31 V C 0.960 177.035 176.094 -0.032 0.000 0.996 31 V CA 0.100 62.401 62.300 0.000 0.000 1.138 31 V CB -2.093 29.740 31.823 0.016 0.000 1.051 31 V HN 0.729 nan 8.190 nan 0.000 0.470 32 H N 6.457 125.506 119.070 -0.034 0.000 2.767 32 H HA 0.343 4.899 4.556 0.000 0.000 0.316 32 H C -0.949 174.335 175.328 -0.073 0.000 1.059 32 H CA -1.594 54.426 56.048 -0.048 0.000 1.461 32 H CB 0.342 30.081 29.762 -0.037 0.000 1.475 32 H HN 0.662 nan 8.280 nan 0.000 0.531 33 P HA -0.198 nan 4.420 nan 0.000 0.218 33 P C 0.949 178.173 177.300 -0.127 0.000 1.146 33 P CA 1.905 64.924 63.100 -0.136 0.000 0.813 33 P CB 0.077 31.711 31.700 -0.111 0.000 0.778 34 S N -2.799 112.853 115.700 -0.080 0.000 2.660 34 S HA 0.182 4.653 4.470 0.000 0.000 0.227 34 S C 1.094 175.669 174.600 -0.043 0.000 0.948 34 S CA -0.294 57.872 58.200 -0.058 0.000 0.948 34 S CB -0.985 62.190 63.200 -0.042 0.000 0.779 34 S HN 0.156 nan 8.310 nan 0.000 0.487 35 c N 1.441 120.012 118.600 -0.049 0.000 3.823 35 c HA 0.332 4.902 4.570 0.000 0.000 0.312 35 c C 1.644 175.729 174.090 -0.009 0.000 2.628 35 c CA -0.454 55.861 56.329 -0.023 0.000 1.581 35 c CB -0.420 42.076 42.510 -0.023 0.000 3.295 35 c HN 0.789 nan 8.230 nan 0.000 0.382 36 K N -0.246 120.130 120.400 -0.040 0.000 2.334 36 K HA 0.160 4.480 4.320 0.000 0.000 0.195 36 K C 1.241 177.940 176.600 0.164 0.000 1.045 36 K CA 0.751 57.011 56.287 -0.044 0.000 1.004 36 K CB 0.027 32.337 32.500 -0.318 0.000 0.837 36 K HN 0.243 nan 8.250 nan 0.000 0.510 37 V N 1.889 121.912 119.914 0.182 0.000 3.129 37 V HA -0.093 4.027 4.120 0.000 0.000 0.259 37 V C 1.577 177.810 176.094 0.233 0.000 1.116 37 V CA 1.720 64.247 62.300 0.378 0.000 1.127 37 V CB 0.044 32.038 31.823 0.285 0.000 0.742 37 V HN 0.474 nan 8.190 nan 0.000 0.474 38 T N 0.029 114.668 114.554 0.140 0.000 2.978 38 T HA 0.033 4.383 4.350 0.000 0.000 0.262 38 T C 2.021 176.766 174.700 0.076 0.000 1.063 38 T CA 1.150 63.300 62.100 0.084 0.000 1.140 38 T CB -0.115 68.776 68.868 0.039 0.000 0.886 38 T HN 0.516 nan 8.240 nan 0.000 0.470 39 A N 1.264 124.146 122.820 0.103 0.000 1.969 39 A HA 0.021 4.342 4.320 0.000 0.000 0.218 39 A C 2.168 179.860 177.584 0.179 0.000 1.169 39 A CA 1.355 53.450 52.037 0.097 0.000 0.635 39 A CB -0.517 18.572 19.000 0.149 0.000 0.810 39 A HN 0.398 nan 8.150 nan 0.000 0.445 40 M N -0.269 119.449 119.600 0.196 0.000 2.236 40 M HA 0.057 4.537 4.480 0.000 0.000 0.266 40 M C 1.679 178.053 176.300 0.124 0.000 1.070 40 M CA 1.632 56.992 55.300 0.100 0.000 1.137 40 M CB -0.338 32.232 32.600 -0.049 0.000 1.378 40 M HN 0.309 nan 8.290 nan 0.000 0.426 41 K N -1.007 119.467 120.400 0.124 0.000 2.097 41 K HA -0.102 4.218 4.320 0.000 0.000 0.205 41 K C 2.059 178.722 176.600 0.104 0.000 1.050 41 K CA 1.512 57.869 56.287 0.117 0.000 0.938 41 K CB -0.426 32.130 32.500 0.095 0.000 0.718 41 K HN 0.398 nan 8.250 nan 0.000 0.442 42 c N 0.140 118.770 118.600 0.051 0.000 2.453 42 c HA -0.062 4.509 4.570 0.000 0.000 0.277 42 c C 2.299 176.416 174.090 0.044 0.000 1.262 42 c CA 0.459 56.788 56.329 -0.000 0.000 1.718 42 c CB -0.873 41.564 42.510 -0.121 0.000 2.031 42 c HN 0.383 nan 8.230 nan 0.000 0.480 43 F N 0.885 120.831 119.950 -0.006 0.000 2.161 43 F HA -0.156 4.371 4.527 0.000 0.000 0.300 43 F C 2.289 178.267 175.800 0.297 0.000 1.089 43 F CA 1.365 59.323 58.000 -0.070 0.000 1.282 43 F CB -0.375 37.973 39.000 -1.087 0.000 1.010 43 F HN 0.170 nan 8.300 nan 0.000 0.485 44 L N -0.745 120.721 121.223 0.404 0.000 2.141 44 L HA -0.192 4.148 4.340 0.000 0.000 0.209 44 L C 2.300 179.346 176.870 0.293 0.000 1.094 44 L CA 0.766 55.850 54.840 0.406 0.000 0.763 44 L CB -0.476 41.750 42.059 0.279 0.000 0.908 44 L HN 0.243 nan 8.230 nan 0.000 0.437 45 L N -0.543 120.812 121.223 0.219 0.000 2.007 45 L HA -0.139 4.201 4.340 0.000 0.000 0.205 45 L C 2.676 179.620 176.870 0.124 0.000 1.073 45 L CA 1.313 56.235 54.840 0.137 0.000 0.744 45 L CB -0.275 41.841 42.059 0.096 0.000 0.898 45 L HN 0.102 nan 8.230 nan 0.000 0.435 46 E N 0.224 120.511 120.200 0.145 0.000 2.114 46 E HA -0.316 4.034 4.350 0.000 0.000 0.199 46 E C 2.225 178.811 176.600 -0.022 0.000 1.008 46 E CA 1.697 58.099 56.400 0.003 0.000 0.810 46 E CB -0.804 28.882 29.700 -0.024 0.000 0.739 46 E HN 0.567 nan 8.360 nan 0.000 0.456 47 L N 0.754 122.151 121.223 0.290 0.000 2.081 47 L HA -0.286 4.054 4.340 0.000 0.000 0.212 47 L C 2.133 179.073 176.870 0.116 0.000 1.080 47 L CA 1.595 56.643 54.840 0.347 0.000 0.754 47 L CB -0.123 42.226 42.059 0.484 0.000 0.893 47 L HN 0.205 nan 8.230 nan 0.000 0.433 48 Q N -1.348 118.497 119.800 0.075 0.000 2.435 48 Q HA -0.093 4.247 4.340 0.000 0.000 0.207 48 Q C 1.993 177.969 176.000 -0.040 0.000 0.956 48 Q CA 0.644 56.450 55.803 0.004 0.000 0.917 48 Q CB 0.232 28.970 28.738 -0.000 0.000 0.997 48 Q HN 0.425 nan 8.270 nan 0.000 0.497 49 V N 0.666 120.547 119.914 -0.054 0.000 2.913 49 V HA -0.188 3.932 4.120 0.000 0.000 0.260 49 V C 1.794 177.846 176.094 -0.070 0.000 1.098 49 V CA 1.278 63.527 62.300 -0.084 0.000 1.121 49 V CB -0.293 31.445 31.823 -0.142 0.000 0.714 49 V HN 0.381 nan 8.190 nan 0.000 0.487 50 I N -0.554 119.987 120.570 -0.049 0.000 2.480 50 I HA -0.102 4.068 4.170 0.000 0.000 0.251 50 I C 2.413 178.553 176.117 0.038 0.000 1.124 50 I CA 0.948 62.242 61.300 -0.009 0.000 1.444 50 I CB -0.256 37.757 38.000 0.020 0.000 1.098 50 I HN 0.229 nan 8.210 nan 0.000 0.428 51 S N 1.089 116.797 115.700 0.013 0.000 2.399 51 S HA -0.106 4.364 4.470 0.000 0.000 0.231 51 S C 1.992 176.615 174.600 0.037 0.000 1.022 51 S CA 1.037 59.231 58.200 -0.010 0.000 0.983 51 S CB -0.270 62.683 63.200 -0.412 0.000 0.803 51 S HN 0.354 nan 8.310 nan 0.000 0.480 52 L N 1.264 122.470 121.223 -0.029 0.000 2.005 52 L HA -0.115 4.225 4.340 0.000 0.000 0.207 52 L C 2.533 179.424 176.870 0.036 0.000 1.072 52 L CA 1.636 56.467 54.840 -0.015 0.000 0.744 52 L CB -0.392 41.645 42.059 -0.037 0.000 0.895 52 L HN 0.347 nan 8.230 nan 0.000 0.433 53 E N -0.443 119.769 120.200 0.021 0.000 2.106 53 E HA -0.132 4.218 4.350 0.000 0.000 0.192 53 E C 0.901 177.527 176.600 0.044 0.000 0.984 53 E CA 0.829 57.241 56.400 0.019 0.000 0.806 53 E CB 0.014 29.711 29.700 -0.004 0.000 0.750 53 E HN 0.394 nan 8.360 nan 0.000 0.458 54 S N -0.346 115.401 115.700 0.078 0.000 2.499 54 S HA 0.238 4.708 4.470 0.000 0.000 0.275 54 S C 1.013 175.672 174.600 0.099 0.000 1.257 54 S CA -0.345 57.901 58.200 0.076 0.000 1.050 54 S CB 1.656 64.905 63.200 0.081 0.000 0.937 54 S HN 0.163 nan 8.310 nan 0.000 0.490 55 G N 2.189 110.994 108.800 0.009 0.000 2.650 55 G HA2 0.019 3.979 3.960 0.000 0.000 0.214 55 G HA3 0.019 3.979 3.960 0.000 0.000 0.214 55 G C 0.245 175.027 174.900 -0.197 0.000 1.136 55 G CA -0.204 44.873 45.100 -0.039 0.000 0.789 55 G HN 0.765 nan 8.290 nan 0.000 0.536 56 D N -0.485 119.795 120.400 -0.200 0.000 2.506 56 D HA 0.362 5.002 4.640 0.000 0.000 0.234 56 D C 1.404 177.378 176.300 -0.543 0.000 1.143 56 D CA 0.664 54.512 54.000 -0.253 0.000 0.871 56 D CB 1.145 41.870 40.800 -0.125 0.000 1.190 56 D HN 0.057 nan 8.370 nan 0.000 0.459 57 A N 1.762 124.390 122.820 -0.320 0.000 1.997 57 A HA -0.018 4.302 4.320 0.000 0.000 0.212 57 A C 1.996 179.501 177.584 -0.132 0.000 1.178 57 A CA 0.982 52.857 52.037 -0.270 0.000 0.698 57 A CB -0.265 18.654 19.000 -0.134 0.000 0.842 57 A HN 0.537 nan 8.150 nan 0.000 0.458 58 S N 0.689 116.333 115.700 -0.092 0.000 2.414 58 S HA -0.090 4.380 4.470 0.000 0.000 0.227 58 S C 1.780 176.382 174.600 0.002 0.000 1.022 58 S CA 1.108 59.289 58.200 -0.032 0.000 0.958 58 S CB -0.693 62.489 63.200 -0.030 0.000 0.797 58 S HN 0.810 nan 8.310 nan 0.000 0.493 59 I N -0.269 120.305 120.570 0.007 0.000 2.716 59 I HA 0.112 4.282 4.170 0.000 0.000 0.259 59 I C 2.127 178.342 176.117 0.162 0.000 1.172 59 I CA 0.996 62.338 61.300 0.069 0.000 1.478 59 I CB -0.817 37.227 38.000 0.074 0.000 1.104 59 I HN 0.183 nan 8.210 nan 0.000 0.439 60 H N 0.799 119.870 119.070 0.001 0.000 2.387 60 H HA -0.112 4.444 4.556 0.000 0.000 0.299 60 H C 1.185 176.514 175.328 0.002 0.000 1.090 60 H CA 1.217 57.267 56.048 0.004 0.000 1.332 60 H CB 0.047 29.811 29.762 0.003 0.000 1.386 60 H HN 0.396 nan 8.280 nan 0.000 0.516 61 D N -0.523 119.956 120.400 0.133 0.000 2.269 61 D HA -0.068 4.572 4.640 0.000 0.000 0.208 61 D C 1.870 178.194 176.300 0.040 0.000 0.963 61 D CA 0.864 54.903 54.000 0.065 0.000 0.864 61 D CB -0.099 40.722 40.800 0.036 0.000 0.936 61 D HN 0.281 nan 8.370 nan 0.000 0.505 62 T N -0.173 114.407 114.554 0.042 0.000 2.939 62 T HA -0.052 4.298 4.350 0.000 0.000 0.254 62 T C 2.185 176.890 174.700 0.008 0.000 1.041 62 T CA 1.028 63.137 62.100 0.016 0.000 1.142 62 T CB -0.025 68.850 68.868 0.010 0.000 0.874 62 T HN 0.133 nan 8.240 nan 0.000 0.452 63 V N 0.872 120.802 119.914 0.028 0.000 2.667 63 V HA -0.025 4.095 4.120 0.000 0.000 0.252 63 V C 2.151 178.256 176.094 0.020 0.000 1.065 63 V CA 2.004 64.317 62.300 0.021 0.000 1.083 63 V CB -0.646 31.200 31.823 0.038 0.000 0.692 63 V HN 0.488 nan 8.190 nan 0.000 0.468 64 E N 1.467 121.680 120.200 0.023 0.000 2.072 64 E HA -0.243 4.107 4.350 0.000 0.000 0.190 64 E C 2.110 178.715 176.600 0.008 0.000 0.982 64 E CA 1.460 57.870 56.400 0.017 0.000 0.803 64 E CB -0.291 29.423 29.700 0.023 0.000 0.755 64 E HN 0.686 nan 8.360 nan 0.000 0.453 65 N N -0.020 118.682 118.700 0.003 0.000 2.244 65 N HA -0.147 4.593 4.740 0.000 0.000 0.183 65 N C 1.659 177.159 175.510 -0.017 0.000 1.016 65 N CA 0.806 53.850 53.050 -0.009 0.000 0.866 65 N CB -0.116 38.364 38.487 -0.011 0.000 0.980 65 N HN 0.258 nan 8.380 nan 0.000 0.430 66 L N 0.297 121.511 121.223 -0.014 0.000 2.095 66 L HA 0.210 4.550 4.340 0.000 0.000 0.204 66 L C 1.737 178.616 176.870 0.016 0.000 1.080 66 L CA 1.353 56.181 54.840 -0.019 0.000 0.759 66 L CB -0.858 41.167 42.059 -0.058 0.000 0.914 66 L HN 0.226 nan 8.230 nan 0.000 0.439 67 I N -0.708 119.879 120.570 0.029 0.000 2.439 67 I HA -0.265 3.905 4.170 0.000 0.000 0.251 67 I C 2.396 178.523 176.117 0.018 0.000 1.139 67 I CA 0.966 62.298 61.300 0.053 0.000 1.438 67 I CB -0.082 37.952 38.000 0.057 0.000 1.085 67 I HN 0.213 nan 8.210 nan 0.000 0.427 68 I N 0.250 120.817 120.570 -0.006 0.000 2.252 68 I HA -0.289 3.881 4.170 0.000 0.000 0.245 68 I C 2.414 178.491 176.117 -0.066 0.000 1.102 68 I CA 1.426 62.709 61.300 -0.028 0.000 1.385 68 I CB -0.231 37.753 38.000 -0.026 0.000 1.064 68 I HN 0.215 nan 8.210 nan 0.000 0.414 69 L N 0.512 121.687 121.223 -0.080 0.000 1.994 69 L HA -0.208 4.132 4.340 0.000 0.000 0.208 69 L C 2.877 179.578 176.870 -0.283 0.000 1.071 69 L CA 1.571 56.313 54.840 -0.162 0.000 0.745 69 L CB -0.692 41.290 42.059 -0.128 0.000 0.892 69 L HN 0.228 nan 8.230 nan 0.000 0.431 70 A N -0.046 122.680 122.820 -0.156 0.000 1.855 70 A HA -0.222 4.098 4.320 0.000 0.000 0.215 70 A C 2.054 179.582 177.584 -0.095 0.000 1.191 70 A CA 1.902 53.873 52.037 -0.109 0.000 0.613 70 A CB -0.698 18.461 19.000 0.266 0.000 0.829 70 A HN 0.406 nan 8.150 nan 0.000 0.442 71 N N 0.798 119.486 118.700 -0.019 0.000 2.037 71 N HA -0.165 4.575 4.740 0.000 0.000 0.196 71 N C 1.484 176.967 175.510 -0.045 0.000 1.034 71 N CA 1.702 54.753 53.050 0.001 0.000 0.861 71 N CB -0.565 37.925 38.487 0.007 0.000 1.039 71 N HN 0.506 nan 8.380 nan 0.000 0.427 72 N N 0.150 118.790 118.700 -0.100 0.000 2.331 72 N HA 0.006 4.746 4.740 0.000 0.000 0.180 72 N C 1.546 176.959 175.510 -0.162 0.000 1.019 72 N CA 0.495 53.479 53.050 -0.111 0.000 0.881 72 N CB -0.058 38.363 38.487 -0.111 0.000 0.972 72 N HN 0.180 nan 8.380 nan 0.000 0.435 73 S N 1.471 116.988 115.700 -0.306 0.000 2.345 73 S HA 0.024 4.494 4.470 0.000 0.000 0.220 73 S C 2.187 176.720 174.600 -0.113 0.000 1.031 73 S CA 0.572 58.516 58.200 -0.425 0.000 0.996 73 S CB -0.260 62.212 63.200 -1.213 0.000 0.882 73 S HN 0.222 nan 8.310 nan 0.000 0.445 74 L N 1.097 122.322 121.223 0.002 0.000 1.971 74 L HA -0.116 4.224 4.340 0.000 0.000 0.215 74 L C 1.972 178.902 176.870 0.099 0.000 1.072 74 L CA 0.884 55.822 54.840 0.162 0.000 0.758 74 L CB -0.774 41.386 42.059 0.167 0.000 0.889 74 L HN 0.268 nan 8.230 nan 0.000 0.433 82 E N -0.390 119.827 120.200 0.029 0.000 2.431 82 E HA 0.813 5.163 4.350 0.000 0.000 0.268 82 E C -0.961 175.645 176.600 0.009 0.000 0.953 82 E CA -1.001 55.408 56.400 0.016 0.000 0.810 82 E CB 1.758 31.465 29.700 0.012 0.000 1.369 82 E HN 0.591 nan 8.360 nan 0.000 0.440 83 S N -1.801 113.900 115.700 0.002 0.000 2.526 83 S HA 0.582 5.052 4.470 0.000 0.000 0.293 83 S C 0.357 174.953 174.600 -0.008 0.000 1.092 83 S CA 0.399 58.598 58.200 -0.002 0.000 0.980 83 S CB 1.060 64.259 63.200 -0.002 0.000 1.048 83 S HN 1.124 nan 8.310 nan 0.000 0.483 84 G N 1.784 110.578 108.800 -0.010 0.000 2.176 84 G HA2 -0.236 3.725 3.960 0.000 0.000 0.253 84 G HA3 -0.236 3.725 3.960 0.000 0.000 0.253 84 G C 0.530 175.419 174.900 -0.018 0.000 0.979 84 G CA 0.080 45.172 45.100 -0.014 0.000 0.641 84 G HN 0.917 nan 8.290 nan 0.000 0.530 85 c N 0.865 119.455 118.600 -0.017 0.000 2.705 85 c HA 0.658 5.228 4.570 0.000 0.000 0.382 85 c C 1.269 175.340 174.090 -0.031 0.000 1.322 85 c CA 0.540 56.856 56.329 -0.021 0.000 2.290 85 c CB 0.517 43.019 42.510 -0.014 0.000 2.650 85 c HN 1.020 nan 8.230 nan 0.000 0.695 86 K N 1.622 121.998 120.400 -0.041 0.000 2.205 86 K HA 0.352 4.672 4.320 0.000 0.000 0.279 86 K C 0.052 176.607 176.600 -0.074 0.000 1.027 86 K CA -0.203 56.048 56.287 -0.060 0.000 0.932 86 K CB 0.253 32.711 32.500 -0.070 0.000 1.032 86 K HN 0.837 nan 8.250 nan 0.000 0.466 87 E N 0.311 120.458 120.200 -0.088 0.000 2.409 87 E HA 0.057 4.407 4.350 0.000 0.000 0.257 87 E C 0.824 177.326 176.600 -0.163 0.000 1.150 87 E CA -0.379 55.959 56.400 -0.102 0.000 0.942 87 E CB 0.890 30.532 29.700 -0.097 0.000 0.979 87 E HN 0.709 nan 8.360 nan 0.000 0.447 88 c N 1.223 119.727 118.600 -0.160 0.000 2.450 88 c HA -0.065 4.505 4.570 0.000 0.000 0.279 88 c C 2.115 175.892 174.090 -0.522 0.000 1.335 88 c CA 0.404 56.607 56.329 -0.210 0.000 1.749 88 c CB -0.828 41.639 42.510 -0.071 0.000 1.963 88 c HN 0.762 nan 8.230 nan 0.000 0.501 89 E N 1.030 120.955 120.200 -0.459 0.000 2.274 89 E HA -0.112 4.238 4.350 0.000 0.000 0.194 89 E C 1.740 177.877 176.600 -0.772 0.000 0.996 89 E CA 0.718 56.725 56.400 -0.655 0.000 0.840 89 E CB -0.166 29.403 29.700 -0.217 0.000 0.772 89 E HN 0.797 nan 8.360 nan 0.000 0.491 90 E N 0.336 120.237 120.200 -0.497 0.000 2.585 90 E HA 0.121 4.471 4.350 0.000 0.000 0.206 90 E C -0.169 176.269 176.600 -0.270 0.000 1.007 90 E CA -0.120 56.097 56.400 -0.304 0.000 1.028 90 E CB 0.146 29.744 29.700 -0.172 0.000 1.087 90 E HN 0.140 nan 8.360 nan 0.000 0.455 91 L N 1.250 122.224 121.223 -0.414 0.000 2.387 91 L HA 0.343 4.683 4.340 0.000 0.000 0.266 91 L C 0.710 177.563 176.870 -0.028 0.000 1.059 91 L CA -1.010 53.708 54.840 -0.204 0.000 0.801 91 L CB 1.239 43.185 42.059 -0.188 0.000 1.223 91 L HN 0.130 nan 8.230 nan 0.000 0.456 92 E N 0.919 121.143 120.200 0.039 0.000 2.415 92 E HA 0.033 4.383 4.350 0.000 0.000 0.262 92 E C -0.785 175.929 176.600 0.190 0.000 1.038 92 E CA 0.125 56.584 56.400 0.098 0.000 0.921 92 E CB 0.546 30.291 29.700 0.074 0.000 0.950 92 E HN 0.416 nan 8.360 nan 0.000 0.438 93 E N 2.719 123.016 120.200 0.162 0.000 2.101 93 E HA 0.144 4.494 4.350 0.000 0.000 0.260 93 E C -0.553 176.091 176.600 0.073 0.000 0.897 93 E CA -0.357 56.111 56.400 0.114 0.000 0.744 93 E CB 0.811 30.552 29.700 0.069 0.000 1.140 93 E HN 0.241 nan 8.360 nan 0.000 0.419 94 K N 0.566 121.022 120.400 0.093 0.000 2.280 94 K HA 0.466 4.786 4.320 0.000 0.000 0.234 94 K C 0.371 177.025 176.600 0.090 0.000 1.028 94 K CA -0.773 55.577 56.287 0.105 0.000 0.882 94 K CB 0.454 33.048 32.500 0.157 0.000 1.194 94 K HN 0.385 nan 8.250 nan 0.000 0.458 95 N N -0.372 118.385 118.700 0.095 0.000 2.354 95 N HA 0.314 5.054 4.740 0.000 0.000 0.246 95 N C 1.409 176.999 175.510 0.133 0.000 1.285 95 N CA 0.390 53.487 53.050 0.079 0.000 0.925 95 N CB -0.396 38.131 38.487 0.066 0.000 1.174 95 N HN 0.559 nan 8.380 nan 0.000 0.478 96 I N -0.903 119.723 120.570 0.094 0.000 2.850 96 I HA 0.158 4.328 4.170 0.000 0.000 0.266 96 I C 2.476 178.704 176.117 0.186 0.000 1.257 96 I CA 2.350 63.728 61.300 0.129 0.000 1.465 96 I CB -2.322 35.717 38.000 0.065 0.000 1.091 96 I HN 1.059 nan 8.210 nan 0.000 0.467 97 K N 0.151 120.638 120.400 0.145 0.000 2.078 97 K HA 0.015 4.335 4.320 0.000 0.000 0.203 97 K C 1.993 178.673 176.600 0.134 0.000 1.043 97 K CA 1.128 57.484 56.287 0.116 0.000 0.960 97 K CB -0.712 31.835 32.500 0.079 0.000 0.761 97 K HN 0.698 nan 8.250 nan 0.000 0.448 98 E N -0.332 119.963 120.200 0.158 0.000 2.208 98 E HA 0.074 4.424 4.350 0.000 0.000 0.193 98 E C 1.707 178.441 176.600 0.224 0.000 0.988 98 E CA 0.924 57.421 56.400 0.161 0.000 0.828 98 E CB -0.252 29.538 29.700 0.151 0.000 0.763 98 E HN 0.555 nan 8.360 nan 0.000 0.478 99 F N 1.218 121.263 119.950 0.159 0.000 2.084 99 F HA -0.132 4.395 4.527 0.000 0.000 0.296 99 F C 1.686 177.665 175.800 0.298 0.000 1.111 99 F CA 1.326 59.488 58.000 0.271 0.000 1.224 99 F CB -0.241 38.901 39.000 0.236 0.000 0.991 99 F HN -0.075 nan 8.300 nan 0.000 0.471 100 L N 0.129 121.486 121.223 0.224 0.000 1.990 100 L HA -0.302 4.038 4.340 0.000 0.000 0.213 100 L C 2.559 179.367 176.870 -0.103 0.000 1.072 100 L CA 2.094 56.958 54.840 0.040 0.000 0.755 100 L CB -1.129 40.990 42.059 0.100 0.000 0.889 100 L HN 0.292 nan 8.230 nan 0.000 0.432 101 Q N -0.915 118.841 119.800 -0.073 0.000 2.124 101 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 101 Q C 2.294 178.099 176.000 -0.325 0.000 0.977 101 Q CA 1.541 57.223 55.803 -0.201 0.000 0.850 101 Q CB -0.093 28.584 28.738 -0.103 0.000 0.901 101 Q HN 0.324 nan 8.270 nan 0.000 0.429 102 S N -0.339 115.288 115.700 -0.121 0.000 2.515 102 S HA -0.008 4.462 4.470 0.000 0.000 0.231 102 S C 1.168 175.540 174.600 -0.380 0.000 0.987 102 S CA 0.365 58.549 58.200 -0.026 0.000 0.936 102 S CB -0.051 63.272 63.200 0.204 0.000 0.766 102 S HN 0.331 nan 8.310 nan 0.000 0.528 103 F N 0.881 120.376 119.950 -0.758 0.000 2.179 103 F HA -0.035 4.492 4.527 0.000 0.000 0.292 103 F C 2.131 177.521 175.800 -0.682 0.000 1.089 103 F CA 0.603 57.904 58.000 -1.165 0.000 1.295 103 F CB -0.072 38.335 39.000 -0.987 0.000 1.041 103 F HN -0.068 nan 8.300 nan 0.000 0.487 104 V N 0.290 120.068 119.914 -0.227 0.000 2.380 104 V HA -0.373 3.747 4.120 0.000 0.000 0.251 104 V C 2.309 178.293 176.094 -0.182 0.000 1.063 104 V CA 2.119 64.279 62.300 -0.232 0.000 1.055 104 V CB -0.857 30.775 31.823 -0.318 0.000 0.657 104 V HN 0.409 nan 8.190 nan 0.000 0.455 105 H N -0.814 118.181 119.070 -0.126 0.000 2.333 105 H HA 0.008 4.565 4.556 0.000 0.000 0.302 105 H C 2.243 177.500 175.328 -0.119 0.000 1.075 105 H CA 1.797 57.785 56.048 -0.100 0.000 1.348 105 H CB -0.332 29.384 29.762 -0.076 0.000 1.393 105 H HN 0.423 nan 8.280 nan 0.000 0.509 106 I N 1.135 121.662 120.570 -0.071 0.000 2.756 106 I HA -0.144 4.026 4.170 0.000 0.000 0.262 106 I C 1.305 177.387 176.117 -0.057 0.000 1.225 106 I CA 0.632 61.878 61.300 -0.089 0.000 1.472 106 I CB -0.055 37.830 38.000 -0.193 0.000 1.094 106 I HN -0.060 nan 8.210 nan 0.000 0.454 107 V N 0.896 120.717 119.914 -0.154 0.000 2.535 107 V HA -0.176 3.944 4.120 0.000 0.000 0.246 107 V C 2.394 178.409 176.094 -0.131 0.000 1.045 107 V CA 1.289 63.427 62.300 -0.270 0.000 1.058 107 V CB -0.634 31.087 31.823 -0.169 0.000 0.689 107 V HN 0.360 nan 8.190 nan 0.000 0.461 108 Q N -0.127 119.650 119.800 -0.038 0.000 2.124 108 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 108 Q C 2.205 178.201 176.000 -0.007 0.000 0.977 108 Q CA 2.266 58.073 55.803 0.006 0.000 0.850 108 Q CB -0.502 28.259 28.738 0.038 0.000 0.901 108 Q HN 0.723 nan 8.270 nan 0.000 0.429 109 M N -1.493 118.087 119.600 -0.033 0.000 2.175 109 M HA -0.105 4.375 4.480 0.000 0.000 0.264 109 M C 1.108 177.323 176.300 -0.141 0.000 1.063 109 M CA 1.442 56.687 55.300 -0.092 0.000 1.119 109 M CB -0.075 32.441 32.600 -0.140 0.000 1.377 109 M HN 0.162 nan 8.290 nan 0.000 0.415 110 F N 0.603 120.400 119.950 -0.256 0.000 2.186 110 F HA -0.066 4.461 4.527 0.000 0.000 0.299 110 F C 2.029 177.782 175.800 -0.079 0.000 1.090 110 F CA 1.437 59.254 58.000 -0.305 0.000 1.307 110 F CB -0.274 38.130 39.000 -0.992 0.000 1.019 110 F HN 0.122 nan 8.300 nan 0.000 0.489 111 I N 0.204 120.838 120.570 0.107 0.000 2.202 111 I HA -0.306 3.864 4.170 0.000 0.000 0.242 111 I C 1.184 177.373 176.117 0.120 0.000 1.091 111 I CA 1.107 62.513 61.300 0.177 0.000 1.368 111 I CB -0.424 37.654 38.000 0.130 0.000 1.058 111 I HN 0.104 nan 8.210 nan 0.000 0.410 112 N N 1.500 120.233 118.700 0.055 0.000 2.535 112 N HA -0.014 4.726 4.740 0.000 0.000 0.203 112 N C 0.193 175.717 175.510 0.024 0.000 1.301 112 N CA 0.549 53.617 53.050 0.030 0.000 0.859 112 N CB -0.402 38.085 38.487 0.001 0.000 1.055 112 N HN 0.494 nan 8.380 nan 0.000 0.457 113 T N 0.000 114.588 114.554 0.056 0.000 3.816 113 T HA 0.000 4.350 4.350 0.000 0.000 0.228 113 T CA 0.000 62.130 62.100 0.051 0.000 1.349 113 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658